Information card for entry 1562887

Structure parameters

• Formula: C28 H40 O3
• Calculated formula: C28 H40 O3
• SMILES: O=C(O)[C@@H]([C@@H]1[C@@]2(C(=C3C=C[C@@H]4[C@](C)(CCC(=O)C4)[C@H]3CC2)CC1)C)/C=C/[C@@H](C(C)C)C
• Title of publication: Sesquiterpenes and Steroids from an Endophytic <i>Eutypella scoparia</i>.
• Authors of publication: Zhang, Wenge; Lu, Xiuxiang; Huo, Luqiong; Zhang, Sha; Chen, Yan; Zou, Zhenxing; Tan, Haibo
• Journal of publication: Journal of natural products
• Year of publication: 2021
• a: 11.2412 ± 0.0002 Å
• b: 6.9608 ± 0.0001 Å
• c: 15.8191 ± 0.0004 Å
• α: 90°
• β: 96.779 ± 0.002°
• γ: 90°
• Cell volume: 1229.16 ± 0.04 ų
• Cell temperature: 99.9 ± 0.9 K
• Ambient diffraction temperature: 99.9 ± 0.9 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No